#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008848.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008848
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1247
_journal_page_last  1248
_publ_section_title
;
(Cyclopropane-1,1-dicarboxylato-O,O')copper(II)
;
loop_
_publ_author_name
  'Petri, Alke'
  'Schwarz, Thomas'
  'Schilling, Joachim'
  'Lentz, Axel'
_chemical_name_common
;
Copper(II)-cyclopropane-1,1-carboxylate
;
_chemical_formula_moiety  'C5 H4 Cu1 O4'
_chemical_formula_sum  'C5 H4 Cu1 O4'
_chemical_formula_iupac  '[Cu(C5 H4 O4)]'
_chemical_formula_weight  191.62
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 41 21 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+1/4'
  'y+1/2, -x+1/2, z+3/4'
  '-x+1/2, y+1/2, -z+1/4'
  'x+1/2, -y+1/2, -z+3/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
_cell_length_a  6.7940(5)
_cell_length_b  6.7940(5)
_cell_length_c  11.9557(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  551.86(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.306
_exptl_crystal_density_meas  2.2
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu1 0.23094(4) 0.23094(4) 0.0000 0.01612(18) Uani d S 1 . . Cu
  O1 0.4727(2) 0.2598(3) 0.08576(13) 0.0224(4) Uani d . 1 . . O
  O2 0.2995(3) 0.4824(3) 0.17479(13) 0.0244(4) Uani d . 1 . . O
  C1 0.4541(3) 0.3782(3) 0.16531(18) 0.0170(5) Uani d . 1 . . C
  C2 0.8164(4) 0.3071(4) 0.2131(2) 0.0264(6) Uani d . 1 . . C
  H2A 0.8309 0.2662 0.1358 0.032 Uiso calc R 1 . . H
  H2B 0.9324 0.3677 0.2454 0.032 Uiso calc R 1 . . H
  C3 0.6144(4) 0.3856(4) 0.2500 0.0171(6) Uani d S 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cu1 0.0174(2) 0.0174(2) 0.0135(2) -0.00156(16) -0.00073(10) 0.00073(10)
  O1 0.0226(8) 0.0242(9) 0.0205(8) 0.0004(8) -0.0037(7) -0.0086(7)
  O2 0.0206(9) 0.0283(9) 0.0243(10) 0.0043(7) -0.0062(7) -0.0100(7)
  C1 0.0185(11) 0.0173(11) 0.0151(10) -0.0045(10) 0.0005(10) -0.0005(9)
  C2 0.0170(11) 0.0335(16) 0.0287(12) 0.0054(12) -0.0008(10) -0.0067(11)
  C3 0.0169(9) 0.0169(9) 0.0173(15) -0.0002(12) -0.0026(10) -0.0026(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu1 O2 4_454 1.9243(17) yes
  Cu1 O2 5_545 1.9243(17) ?
  Cu1 O1 . 1.9464(16) yes
  Cu1 O1 7 1.9464(16) ?
  O1 C1 . 1.252(3) ?
  O2 C1 . 1.272(3) ?
  O2 Cu1 3 1.9243(17) ?
  C1 C3 . 1.488(3) ?
  C2 C2 8_665 1.479(6) ?
  C2 C3 . 1.537(4) ?
  C3 C1 8_665 1.488(3) ?
  C3 C2 8_665 1.537(4) ?